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Rb(CrS2)2

Alexandria ALEX

Alex-ID: agm005246792 · Space group: I4_1/amd (#141)

Basic Information

Formula
Rb(CrS2)2
Alex-ID
agm005246792
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
307.63
ų
Cell a
7.3780
Å
Cell b
7.3780
Å
Cell c
7.3780
Å
α angle
111.87
°
β angle
111.87
°
γ angle
104.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(CrS2)2
Rb
2.00 · 14.3%
Cr
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2837
eV/atom
Formation energy
-0.9332
eV/atom
Corrected total energy
-86.5136
eV
Raw total energy
-81.2059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
3.6278
Total magnetisation
9.9771
μB

Additional Information

Prototype ID

AB2C4_139_spg141

Decomposition

Rb(CrS2)2

Computed at

2023-05-06 20:43:35.513332

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005246792).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005246792
data_agm005246792
_cell_length_a     7.37798
_cell_length_b     7.37798
_cell_length_c     7.37798
_cell_angle_alpha  111.86628
_cell_angle_beta   111.86628
_cell_angle_gamma  104.78051
_cell_volume       307.62803
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.37500 0.62500 0.75000 1.00000
  Cr2 Cr 0.37500 0.12500 0.75000 1.00000
  Cr3 Cr 0.87500 0.62500 0.25000 1.00000
  Cr4 Cr 0.37500 0.62500 0.25000 1.00000
  S1 S 0.55224 0.88186 0.67038 1.00000
  S2 S 0.11814 0.78852 0.67038 1.00000
  S3 S 0.21148 0.88186 0.32962 1.00000
  S4 S 0.11814 0.44776 0.32962 1.00000
  S5 S 0.19776 0.36814 0.82962 1.00000
  S6 S 0.63186 0.80224 0.17038 1.00000
  S7 S 0.53852 0.36814 0.17038 1.00000
  S8 S 0.63186 0.46148 0.82962 1.00000
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